Information card for entry 2202239

Structure parameters

• Chemical name: Diaquatris(4-pyridylcarboxylato)neodymium(III)
• Formula: C18 H16 N3 Nd O8
• Calculated formula: C18 H16 N3 Nd O8
• SMILES: [Nd]12(OC(=[O]1)c1ccncc1)([O]=C(O[Nd]1(OC(=[O]1)c1ccncc1)(OC(=O)c1ccncc1)(OC(=O)c1ccncc1)([O]=C(O2)c1ccncc1)([OH2])[OH2])c1ccncc1)([OH2])[OH2]
• Title of publication: Diaquatris(4-pyridylcarboxylato)neodymium(III)
• Authors of publication: Shao, Ting; Zhang, Hong-Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 6
• Pages of publication: m353 - m355
• a: 9.526 ± 0.002 Å
• b: 19.053 ± 0.004 Å
• c: 10.787 ± 0.002 Å
• α: 90°
• β: 92.19 ± 0.03°
• γ: 90°
• Cell volume: 1956.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes